60158719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 20 20 22 22 22 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 33 33 33 34 34 34 21 24 19 21 23 30 33 32 34 10 18 19 23 26 54 10 11 12 21 13 14 35 36 15 37 38 16 17 19 22 39 16 40 41 42 43 20 44 45 20 46 47 48 49 23 50 51 25 52 53 55 56 57 27 58 59 28 29 30 60 31 61 32 32 62 63 64 65 66 67 68 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 10 11 12 21 1 1 14 11 19 22 39 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 3.732 8.0622 4.5981 8.0622 9.7942 8.0622 7.1962 7.1962 5.4641 6.3301 5.4641 4.5541 6.3462 6.3301 4.5461 5.4482 7.2233 8.0556 7.1962 8.069 4.5981 6.3301 7.1962 2.866 2 8.0622 8.0622 8.9282 7.1962 8.9282 7.1962 8.0622 10.6603 7.1962 5.252 4.8535 4.3496 3.9424 6.8671 3.936 4.3325 5.0508 5.8491 6.8412 7.6359 8.6672 8.2646 8.2937 8.6776 6.1181 5.7196 3.2646 2.4675 6.6592 1.69 1.4631 2.31 8.2742 8.6728 9.4651 6.6592 6.6592 10.3503 11.1972 10.9703 7.5062 6.6592 6.8862 -3.4654 -1.9654 -1.9654 -0.9654 4.0346 5.0346 -3.4654 0.5346 -3.4654 -3.9654 -2.4654 -3.9722 -5.0069 -1.9654 -5.0138 -5.5346 -5.4696 -3.9601 -2.4654 -4.9518 -2.9654 -0.9654 -0.4654 -2.9654 -3.4654 1.0346 2.0346 2.5346 2.5346 3.5346 3.5346 4.0346 3.5346 5.5346 -1.8828 -2.573 -3.3869 -4.0736 -1.6554 -4.903 -5.5959 -6.0106 -6.0075 -5.9579 -5.9324 -4.062 -3.3764 -5.5296 -4.8333 -0.3828 -1.073 -2.4904 -2.4904 0.8446 -2.9284 -3.7754 -4.0023 0.452 1.1423 2.2246 2.2246 3.8446 2.9977 3.2246 4.0716 6.0716 5.8446 4.9977 5 6 8 8 8 8 8 8 9 14 27 27 28 29 30 31 21 22 28 29 30 31 32 32 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 826 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38000000000000000000000000000000000000003C4081000000000000B10000001E00100000000F0CE19806320E83C00400880225D258008208002020000888810E8C880D263A84B11B86302A66D6118AA807BDDFF28F20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (3<I>R</I>,5<I>S</I>)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]tridec-9(13)-ene-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (3R,5S)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,5S)-2-keto-3-[2-keto-2-(veratrylamino)ethyl]-1-azatricyclo[7.3.1.05,13]tridec-9(13)-ene-5-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34N2O6/c1-4-34-25(31)26-11-5-7-18-8-6-12-28(23(18)26)24(30)19(15-26)14-22(29)27-16-17-9-10-20(32-2)21(13-17)33-3/h9-10,13,19H,4-8,11-12,14-16H2,1-3H3,(H,27,29)/t19-,26-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SIBZLKDBKGMJAN-SIBVEZHUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.24168681 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C12CCCC3=C1N(CCC3)C(=O)C(C2)CC(=O)NCC4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)[C@]12CCCC3=C1N(CCC3)C(=O)[C@H](C2)CC(=O)NCC4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.24168681 34 2 2 0 0 0 0 0 1 -1